CID 52108194

3-{[4-(methylamino)quinazolin-2-yl]amino}benzoic acid hydrochloride

Structural Information

Molecular Formula
C16H14N4O2
SMILES
CNC1=NC(=NC2=CC=CC=C21)NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C16H14N4O2/c1-17-14-12-7-2-3-8-13(12)19-16(20-14)18-11-6-4-5-10(9-11)15(21)22/h2-9H,1H3,(H,21,22)(H2,17,18,19,20)
InChIKey
ATKIOCNKZKNVQS-UHFFFAOYSA-N
Compound name
3-[[4-(methylamino)quinazolin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.11166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 165.9
[M+Na]+ 317.10088 173.4
[M-H]- 293.10438 169.9
[M+NH4]+ 312.14548 178.0
[M+K]+ 333.07482 168.1
[M+H-H2O]+ 277.10892 156.2
[M+HCOO]- 339.10986 186.8
[M+CH3COO]- 353.12551 176.3
[M+Na-2H]- 315.08633 173.7
[M]+ 294.11111 164.9
[M]- 294.11221 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.